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Now showing items 21-29 of 29
On the encapsulation of Olsalazine by ?-cyclodextrin: A DFT-based computational and spectroscopic investigations
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Elsevier B.V.
, 2019 , Article)
In this work, the supramolecular host-guest interaction of the prodrug Olsalazine (OLZ) and β-Cyclodextrin (β-CD) was examined experimentally and computationally. Experimentally, employing the UV–Vis spectroscopic method ...
Bimetallic palladium-supported halloysite nanotubes for low temperature CO oxidation: Experimental and DFT insights
(
Elsevier B.V.
, 2019 , Article)
The design and fabrication of novel metal-supported catalysts for energy conversion and heterogeneous catalysis is a pivotal theme. Herein, we present the synthesis of bimetallic palladium nanoalloys supported on halloysite ...
Engineering the band gap of BN and BC2N nanotubes based on T-graphene sheets using a transverse electric field: Density functional theory study
(
Elsevier
, 2022 , Article)
A new class of nanotubes formed by rolling boron nitride (BN) and boron carbonitride (BC2N) sheets in the form of T-graphene is suggested in this work. The structural and electronic properties of these nanotubes, named ...
A combined computational and experimental study of high pressure and supercritical CO2 adsorption on Basolite MOFs
(
Elsevier Inc.
, 2013 , Article)
Metal organic frameworks (such as commercial Basolite®) display significant promise for CO2 capture and storage. Here, in order to monitor CO2 capture of Basolite®, we combined high pressure CO2 adsorption with high-pressure ...
Synthesis and performance evaluation of poly (acrylamide-co-malonic acid) as FeS scale inhibitor: experimental and theoretical investigations
(
Institute for Ionics
, 2023 , Article)
This article reports on poly (acrylamide-co-malonic acid) and poly(AM-co-MAc) copolymers that inhibit the iron sulfide scale. The iron sulfide scale is considered as one of the most challenging oilfield scales to dissolve ...
Computational study on oxynitride perovskites for CO2 photoreduction
(
Elsevier Ltd
, 2016 , Article)
The photocatalytic conversion of CO2 into chemical fuels is an attractive route for recycling this greenhouse gas. However, the large scale application of such approach is limited by the low selectivity and activity of the ...
Sensitive SO2 gas sensor utilizing Pt-doped graphene nanoribbon: First principles investigation
(
Elsevier Ltd
, 2021 , Article)
The objective of this work is to seek a highly sensitive gas sensor for the detection of sulfur dioxide (SO2) by investigating the impacts of passivation as well as metal doping of armchair-edge graphene nanoribbon (AGNR) ...
One‐pot microwave‐assisted synthesis of water‐soluble pyran‐2,4,5‐triol glucose amine schiff base derivative: Xrd/hsa interactions, crystal structure, spectral, thermal and a DFT/TD‐DFT
(
MDPI AG
, 2021 , Article)
The(3R,4R,6R)‐3‐(((E)‐2‐hydroxybenzylidene)amino)‐6‐(hydroxymethyl)tetrahydro‐2H-pyran‐2,4,5‐triol water‐soluble Glucose amine Schiff base (GASB‐1) product was made available by condensation of 2‐hydroxybenzaldehyde with ...
First principle study of transition metals codoped MoS2 as a gas sensor for the detection of NO and NO2 gases
(
Elsevier B.V.
, 2021 , Article)
Exposure to nitrogen oxides (NOx) has been reported to seriously affect the respiratory systems. More precisely, breathing NOx may lead to the appearance of asthma symptoms, and may also result in the infection with asthma ...